(5R)-2-amino-5-(3-but-1-ynylphenyl)-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one

C21H19F2N3O2 — CID 52948146

IUPAC(5R)-2-amino-5-(3-but-1-ynylphenyl)-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one
SMILESCCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C21H19F2N3O2/c1-3-4-6-14-7-5-8-16(13-14)21(18(27)26(2)20(24)25-21)15-9-11-17(12-10-15)28-19(22)23/h5,7-13,19H,3H2,1-2H3,(H2,24,25)/t21-/m1/s1
InChIKeyAIUNZLDXXBFOSW-OAQYLSRUSA-N
MW383.40 g/mol
LogP3.08
Rot. Bonds4

About (5R)-2-amino-5-(3-but-1-ynylphenyl)-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one

(5R)-2-amino-5-(3-but-1-ynylphenyl)-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one (PubChem CID 52948146) has the molecular formula C21H19F2N3O2 and a molecular weight of 383.40 g/mol. Its IUPAC name is (5R)-2-amino-5-(3-but-1-ynylphenyl)-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-(3-but-1-ynylphenyl)-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one
PubChem CID52948146
Molecular FormulaC21H19F2N3O2
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name(5R)-2-amino-5-(3-but-1-ynylphenyl)-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one
SMILESCCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C21H19F2N3O2/c1-3-4-6-14-7-5-8-16(13-14)21(18(27)26(2)20(24)25-21)15-9-11-17(12-10-15)28-19(22)23/h5,7-13,19H,3H2,1-2H3,(H2,24,25)/t21-/m1/s1
InChIKeyAIUNZLDXXBFOSW-OAQYLSRUSA-N
XLogP3.08
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-(3-but-1-ynylphenyl)-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one?
The IUPAC name of (5R)-2-amino-5-(3-but-1-ynylphenyl)-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one (CID 52948146) is (5R)-2-amino-5-(3-but-1-ynylphenyl)-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-(3-but-1-ynylphenyl)-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-(3-but-1-ynylphenyl)-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one is CCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1.
What is the InChIKey of (5R)-2-amino-5-(3-but-1-ynylphenyl)-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one?
The InChIKey is AIUNZLDXXBFOSW-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H19F2N3O2/c1-3-4-6-14-7-5-8-16(13-14)21(18(27)26(2)20(24)25-21)15-9-11-17(12-10-15)28-19(22)23/h5,7-13,19H,3H2,1-2H3,(H2,24,25)/t21-/m1/s1.
What are the key properties of (5R)-2-amino-5-(3-but-1-ynylphenyl)-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one?
(5R)-2-amino-5-(3-but-1-ynylphenyl)-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one has a molecular weight of 383.40 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-5-(3-but-1-ynylphenyl)-5-[4-(difluoromethoxy)phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 52948146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).